LCL-161

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 6TNS415Y3P

Structure
InChI Key UFPFGVNKHCLJJO-SSKFGXFMSA-N
Smile CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
InChI
InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H33FN4O3S
Molecular Weight 500.64
AlogP 3.85
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 91.4
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
0 0-2720 10 - -
Other cytosolic protein
35-283 30-1050 53 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Polycythemia Vera 2 D011087 ClinicalTrials
Multiple Myeloma 2 D009101 ClinicalTrials
Breast Neoplasms 2 D001943 ClinicalTrials
Primary Myelofibrosis 2 D055728 ClinicalTrials
Primary Myelofibrosis 2 D055728 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL2431768
DrugBank DB12085
FDA SRS 6TNS415Y3P
Guide to Pharmacology 7912
PubChem 24737642
SureChEMBL SCHEMBL1275369
ZINC ZINC000095929260
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